Compound Detail

CHEMBL2270644

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2270644
Phase	Preclinical
Structure Type	BOTH
InChI Key	MNXYIZULWUNEHO-HAZBXKOASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2081.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C98H181N31O18
MW	2081.72

Activity Summary

IC50 14 meas. best 6.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthomonas campestris CHEMBL612276	IC50	6.72	6.72	190.0	1
Berkeleyomyces basicola CHEMBL2366852	IC50	6.28	6.28	520.0	1
Pseudomonas amygdali pv. tabaci CHEMBL2367308	IC50	6.28	6.28	520.0	1
Verticillium dahliae CHEMBL2366630	IC50	6.22	6.22	600.0	1
Fusarium verticillioides CHEMBL613823	IC50	6.06	6.06	880.0	1
Claviceps purpurea CHEMBL2367306	IC50	5.8	5.8	1600.0	1
Fusarium oxysporum CHEMBL612648	IC50	5.69	5.69	2050.0	1
Fusarium graminearum CHEMBL2366834	IC50	5.68	5.68	2100.0	1
Penicillium italicum CHEMBL612365	IC50	5.23	5.23	5920.0	1
Aspergillus flavus CHEMBL614955	IC50	5.11	5.035	7750.0	2
Cercospora kikuchii CHEMBL2367205	IC50	5.06	5.06	8670.0	1
Alternaria alternata CHEMBL613794	IC50	4.91	4.91	12390.0	1
Colletotrichum destructivum CHEMBL2366661	IC50	4.88	4.88	13020.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthomonas campestris	IC50	=	190.0	nM	6.72	Antibacterial activity against Xanthomonas citri subsp. malvacearum race 18 afte...	11409968
Pseudomonas amygdali pv. tabaci	IC50	=	520.0	nM	6.28	Antibacterial activity against Pseudomonas syringae pv. tabaci after 24 to 48 hr	11409968
Berkeleyomyces basicola	IC50	=	520.0	nM	6.28	Antifungal activity against Thielaviopsis basicola SRRC 1277 after 24 to 48 hr	11409968
Verticillium dahliae	IC50	=	600.0	nM	6.22	Antifungal activity against Verticillium dahliae SRRC 1030 after 24 to 48 hr	11409968
Fusarium verticillioides	IC50	=	880.0	nM	6.06	Antifungal activity against Fusarium verticillioides SRRC 1082 after 24 to 48 hr	11409968
Claviceps purpurea	IC50	=	1600.0	nM	5.8	Antifungal activity against Claviceps purpurea SRRC 118 after 24 to 48 hr	11409968
Fusarium oxysporum	IC50	=	2050.0	nM	5.69	Antifungal activity against Fusarium oxysporum SRRC 187 after 24 to 48 hr	11409968
Fusarium graminearum	IC50	=	2100.0	nM	5.68	Antifungal activity against Fusarium graminearum SRRC 1042 after 24 to 48 hr	11409968
Penicillium italicum	IC50	=	5920.0	nM	5.23	Antifungal activity against Penicillium italicum SRRC 2352 after 24 to 48 hr	11409968
Aspergillus flavus	IC50	=	7750.0	nM	5.11	Antifungal activity against Aspergillus flavus 70-W after 24 to 48 hr	11409968
Cercospora kikuchii	IC50	=	8670.0	nM	5.06	Antifungal activity against Cercospora kikuchii SRRC 1078 after 24 to 48 hr	11409968
Aspergillus flavus	IC50	=	11010.0	nM	4.96	Antifungal activity against Aspergillus flavus 70-GFP after 24 to 48 hr	11409968
Alternaria alternata	IC50	=	12390.0	nM	4.91	Antifungal activity against Alternaria alternata SRRC 1107 after 24 to 48 hr	11409968
Colletotrichum destructivum	IC50	=	13020.0	nM	4.88	Antifungal activity against Colletotrichum destructivum ATCC 42492 after 24 to 4...	11409968

Literature References

PubMed	DOI	Target Context	# Activities
11409968	10.1021/jf010154d	Aspergillus flavus	11
11409968	10.1021/jf010154d	Rhizoctonia solani	6
11409968	10.1021/jf010154d	Alternaria alternata	2
11409968	10.1021/jf010154d	Cercospora kikuchii	2
11409968	10.1021/jf010154d	Colletotrichum destructivum	2
11409968	10.1021/jf010154d	Claviceps purpurea	2
11409968	10.1021/jf010154d	Fusarium graminearum	2
11409968	10.1021/jf010154d	Fusarium verticillioides	2
11409968	10.1021/jf010154d	Fusarium oxysporum	2
11409968	10.1021/jf010154d	Penicillium italicum	2
11409968	10.1021/jf010154d	Berkeleyomyces basicola	2
11409968	10.1021/jf010154d	Verticillium dahliae	2
11409968	10.1021/jf010154d	Phytophthora cinnamomi	2
11409968	10.1021/jf010154d	Phytophthora parasitica	2
11409968	10.1021/jf010154d	Globisporangium ultimum var. sporangiiferum	2
11409968	10.1021/jf010154d	Pseudomonas amygdali pv. tabaci	2
11409968	10.1021/jf010154d	Xanthomonas campestris	2

Data from ChEMBL 36 via Core Engine